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CHEMSTAR-ZINC00827826

 MMsINC code: MMs01076533
Type: Neutral
Formula: C21H14N2O5
SMILES:   O(c1cc(N)ccc1)c1cc2c(cc1)C(=O)N(C2=O)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C21H14N2O5/c22-13-4-2-6-15(10-13)28-16-7-8-17-18(11-16)20(25)23(19(17)24)14-5-1-3-12(9-14)21(26)27/h1-11H,22H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.352 g/mol  logS: -5.23158  SlogP: 3.5599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556622  Sterimol/B1: 2.41939  Sterimol/B2: 2.94593  Sterimol/B3: 4.87843
  Sterimol/B4: 6.08125  Sterimol/L: 19.2279 
 
 Surface and Volume Properties
  Accessible surface: 606.983  Positive charged surface: 332.843  Negative charged surface: 274.14  Volume: 330
  Hydrophobic surface: 379.781  Hydrophilic surface: 227.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01076534
CHEMSTAR-ZINC00827826